1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea

C15H25N3O2S — CID 90607156

IUPAC1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCN(C)CCN(C(=O)NCc1cccs1)C1CCOCC1
InChIInChI=1S/C15H25N3O2S/c1-17(2)7-8-18(13-5-9-20-10-6-13)15(19)16-12-14-4-3-11-21-14/h3-4,11,13H,5-10,12H2,1-2H3,(H,16,19)
InChIKeyLBIQRJHYAFFAOL-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.00
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea

1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 90607156) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID90607156
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCN(C)CCN(C(=O)NCc1cccs1)C1CCOCC1
InChIInChI=1S/C15H25N3O2S/c1-17(2)7-8-18(13-5-9-20-10-6-13)15(19)16-12-14-4-3-11-21-14/h3-4,11,13H,5-10,12H2,1-2H3,(H,16,19)
InChIKeyLBIQRJHYAFFAOL-UHFFFAOYSA-N
XLogP2.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea (CID 90607156) is 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea is CN(C)CCN(C(=O)NCc1cccs1)C1CCOCC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is LBIQRJHYAFFAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-17(2)7-8-18(13-5-9-20-10-6-13)15(19)16-12-14-4-3-11-21-14/h3-4,11,13H,5-10,12H2,1-2H3,(H,16,19).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea?
1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 311.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-(oxan-4-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 90607156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).